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data_BUFTEN
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   17.95(1)
_cell_length_b                   11.52(1)
_cell_length_c                   14.24(2)
_cell_angle_alpha                90
_cell_angle_beta                 131.29(3)
_cell_angle_gamma                90
_cell_volume                     2212.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0991 1.0018 0.2579
C3 C 0.0561 1.0361 0.3164
C5 C 0.1008 1.2398 0.3482
C7 C 0.0722 1.1461 0.4701
C9 C -0.0379 0.9012 0.0529
C11 C 0.0465 0.8978 0.1754
C13 C 0.1433 0.7185 0.3162
C15 C 0.1425 0.6004 0.315
C17 C 0.0677 0.5365 0.2077
C19 C -0.0063 0.5937 0.1001
C21 C -0.0052 0.713 0.1012
C23 C 0.0676 0.778 0.2067
H1 H -0.122 0.774 -0.058
H2 H 0.27 0.578 0.477
H4 H 0.093 1.075 0.209
H5 H 0.17 0.985 0.319
H8 H -0.018 1.061 0.245
H9 H 0.061 0.966 0.363
H12 H 0.131 1.229 0.314
H13 H 0.033 1.261 0.286
H14 H 0.135 1.31 0.407
H18? H -0.001 1.116 0.417
H19 H 0.085 1.065 0.512
H20 H 0.108 1.214 0.528
H24 H -0.068 0.973 0.007
H30 H 0.2 0.759 0.387
H31 H 0.07 0.446 0.213
H32 H -0.059 0.552 0.028
N1 N -0.0673 0.7915 0.0082
N3 N 0.1099 1.1306 0.4051
O1 O 0.2126 0.5333 0.4181
C1 C 0.4009 0.5018 0.7421
C3 C 0.4439 0.5361 0.6836
C5 C 0.3992 0.7398 0.6518
C7 C 0.4278 0.6461 0.5299
C9 C 0.5379 0.4012 0.9471
C11 C 0.4535 0.3978 0.8246
C13 C 0.3567 0.2185 0.6838
C15 C 0.3575 0.1004 0.685
C17 C 0.4323 0.0365 0.7923
C19 C 0.5063 0.0937 0.8999
C21 C 0.5052 0.213 0.8988
C23 C 0.4324 0.278 0.7933
H1 H 0.622 0.274 1.058
H2 H 0.23 0.078 0.523
H4 H 0.407 0.575 0.791
H5 H 0.33 0.485 0.681
H8 H 0.518 0.561 0.755
H9 H 0.439 0.466 0.637
H12 H 0.369 0.729 0.686
H13 H 0.467 0.761 0.714
H14 H 0.365 0.81 0.593
H18? H 0.501 0.616 0.583
H19 H 0.415 0.565 0.488
H20 H 0.392 0.714 0.472
H24 H 0.568 0.473 0.993
H30 H 0.3 0.259 0.613
H31 H 0.43 -0.054 0.787
H32 H 0.559 0.052 0.972
N1 N 0.5673 0.2915 0.9918
N3 N 0.3901 0.6306 0.5949
O1 O 0.2874 0.0333 0.5819
C1 C 0.9009 -0.0018 0.7421
C3 C 0.9439 -0.0361 0.6836
C5 C 0.8992 -0.2398 0.6518
C7 C 0.9278 -0.1461 0.5299
C9 C 1.0379 0.0988 0.9471
C11 C 0.9535 0.1022 0.8246
C13 C 0.8567 0.2815 0.6838
C15 C 0.8575 0.3996 0.685
C17 C 0.9323 0.4635 0.7923
C19 C 1.0063 0.4063 0.8999
C21 C 1.0052 0.287 0.8988
C23 C 0.9324 0.222 0.7933
H1 H 1.122 0.226 1.058
H2 H 0.73 0.422 0.523
H4 H 0.907 -0.075 0.791
H5 H 0.83 0.015 0.681
H8 H 1.018 -0.061 0.755
H9 H 0.939 0.034 0.637
H12 H 0.869 -0.229 0.686
H13 H 0.967 -0.261 0.714
H14 H 0.865 -0.31 0.593
H18? H 1.001 -0.116 0.583
H19 H 0.915 -0.065 0.488
H20 H 0.892 -0.214 0.472
H24 H 1.068 0.027 0.993
H30 H 0.8 0.241 0.613
H31 H 0.93 0.554 0.787
H32 H 1.059 0.448 0.972
N1 N 1.0673 0.2085 0.9918
N3 N 0.8901 -0.1306 0.5949
O1 O 0.7874 0.4667 0.5819
C1 C 0.5991 0.4982 0.2579
C3 C 0.5561 0.4639 0.3164
C5 C 0.6008 0.2602 0.3482
C7 C 0.5722 0.3539 0.4701
C9 C 0.4621 0.5988 0.0529
C11 C 0.5465 0.6022 0.1754
C13 C 0.6433 0.7815 0.3162
C15 C 0.6425 0.8996 0.315
C17 C 0.5677 0.9635 0.2077
C19 C 0.4937 0.9063 0.1001
C21 C 0.4948 0.787 0.1012
C23 C 0.5676 0.722 0.2067
H1 H 0.378 0.726 -0.058
H2 H 0.77 0.922 0.477
H4 H 0.593 0.425 0.209
H5 H 0.67 0.515 0.319
H8 H 0.482 0.439 0.245
H9 H 0.561 0.534 0.363
H12 H 0.631 0.271 0.314
H13 H 0.533 0.239 0.286
H14 H 0.635 0.19 0.407
H18? H 0.499 0.384 0.417
H19 H 0.585 0.435 0.512
H20 H 0.608 0.286 0.528
H24 H 0.432 0.527 0.007
H30 H 0.7 0.741 0.387
H31 H 0.57 1.054 0.213
H32 H 0.441 0.948 0.028
N1 N 0.4327 0.7085 0.0082
N3 N 0.6099 0.3694 0.4051
O1 O 0.7126 0.9667 0.4181
C2 C 0.3643 -0.0642 0.2559
C4 C 0.274 -0.14 0.1958
C6 C 0.345 -0.3101 0.1797
C8 C 0.1701 -0.2971 0.0623
C10 C 0.3761 0.0305 0.4259
C12 C 0.3607 0.0363 0.3186
C14 C 0.3105 0.2141 0.1765
C16 C 0.2874 0.328 0.1626
C18 C 0.2829 0.3876 0.2445
C20 C 0.3077 0.3301 0.3463
C22 C 0.3325 0.2151 0.3613
C24 C 0.3339 0.152 0.279
H3 H 0.272 0.351 0.031
H6 H 0.424 -0.115 0.314
H7 H 0.371 -0.031 0.202
H10 H 0.272 -0.181 0.254
H11 H 0.22 -0.089 0.15
H15 H 0.406 -0.266 0.207
H16 H 0.362 -0.351 0.252
H17 H 0.326 -0.385 0.13
H21 H 0.165 -0.335 0.122
H22 H 0.115 -0.233 0.011
H23 H 0.163 -0.369 0.016
H25 H 0.354 0.149 0.5
H26 H 0.394 -0.041 0.467
H27? H 0.318 0.164 0.124
H28 H 0.268 0.475 0.235
H29 H 0.295 0.375 0.396
N2 N 0.361 0.1361 0.4523
N4 N 0.2604 -0.2309 0.1141
O2 O 0.2636 0.3941 0.0662
C2 C 0.1357 0.4358 0.7441
C4 C 0.226 0.36 0.8042
C6 C 0.155 0.1899 0.8203
C8 C 0.3299 0.2029 0.9377
C10 C 0.1239 0.5305 0.5741
C12 C 0.1393 0.5363 0.6814
C14 C 0.1895 0.7141 0.8235
C16 C 0.2126 0.828 0.8374
C18 C 0.2171 0.8876 0.7555
C20 C 0.1923 0.8301 0.6537
C22 C 0.1675 0.7151 0.6387
C24 C 0.1661 0.652 0.721
H3 H 0.228 0.851 0.969
H6 H 0.076 0.385 0.686
H7 H 0.129 0.469 0.798
H10 H 0.228 0.319 0.746
H11 H 0.28 0.411 0.85
H15 H 0.094 0.234 0.793
H16 H 0.138 0.149 0.748
H17 H 0.174 0.115 0.87
H21 H 0.335 0.165 0.878
H22 H 0.385 0.267 0.989
H23 H 0.337 0.131 0.984
H25 H 0.146 0.649 0.5
H26 H 0.106 0.459 0.533
H27? H 0.182 0.664 0.876
H28 H 0.232 0.975 0.765
H29 H 0.205 0.875 0.604
N2 N 0.139 0.6361 0.5477
N4 N 0.2396 0.2691 0.8859
O2 O 0.2364 0.8941 0.9338
C2 C 0.6357 1.0642 0.7441
C4 C 0.726 1.14 0.8042
C6 C 0.655 1.3101 0.8203
C8 C 0.8299 1.2971 0.9377
C10 C 0.6239 0.9695 0.5741
C12 C 0.6393 0.9637 0.6814
C14 C 0.6895 0.7859 0.8235
C16 C 0.7126 0.672 0.8374
C18 C 0.7171 0.6124 0.7555
C20 C 0.6923 0.6699 0.6537
C22 C 0.6675 0.7849 0.6387
C24 C 0.6661 0.848 0.721
H3 H 0.728 0.649 0.969
H6 H 0.576 1.115 0.686
H7 H 0.629 1.031 0.798
H10 H 0.728 1.181 0.746
H11 H 0.78 1.089 0.85
H15 H 0.594 1.266 0.793
H16 H 0.638 1.351 0.748
H17 H 0.674 1.385 0.87
H21 H 0.835 1.335 0.878
H22 H 0.885 1.233 0.989
H23 H 0.837 1.369 0.984
H25 H 0.646 0.851 0.5
H26 H 0.606 1.041 0.533
H27? H 0.682 0.836 0.876
H28 H 0.732 0.525 0.765
H29 H 0.705 0.625 0.604
N2 N 0.639 0.8639 0.5477
N4 N 0.7396 1.2309 0.8859
O2 O 0.7364 0.6059 0.9338
C2 C 0.8643 0.5642 0.2559
C4 C 0.774 0.64 0.1958
C6 C 0.845 0.8101 0.1797
C8 C 0.6701 0.7971 0.0623
C10 C 0.8761 0.4695 0.4259
C12 C 0.8607 0.4637 0.3186
C14 C 0.8105 0.2859 0.1765
C16 C 0.7874 0.172 0.1626
C18 C 0.7829 0.1124 0.2445
C20 C 0.8077 0.1699 0.3463
C22 C 0.8325 0.2849 0.3613
C24 C 0.8339 0.348 0.279
H3 H 0.772 0.149 0.031
H6 H 0.924 0.615 0.314
H7 H 0.871 0.531 0.202
H10 H 0.772 0.681 0.254
H11 H 0.72 0.589 0.15
H15 H 0.906 0.766 0.207
H16 H 0.862 0.851 0.252
H17 H 0.826 0.885 0.13
H21 H 0.665 0.835 0.122
H22 H 0.615 0.733 0.011
H23 H 0.663 0.869 0.016
H25 H 0.854 0.351 0.5
H26 H 0.894 0.541 0.467
H27? H 0.818 0.336 0.124
H28 H 0.768 0.025 0.235
H29 H 0.795 0.125 0.396
N2 N 0.861 0.3639 0.4523
N4 N 0.7604 0.7309 0.1141
O2 O 0.7636 0.1059 0.0662

#END
